Alice Allen

Roxana Bujack, Emily Shinkle, Alice Allen et al.

Moment invariants are a powerful tool for the generation of rotation-invariant descriptors needed for many applications in pattern detection, classification, and machine learning. A set of invariants is optimal if it is complete, independent, and robust against degeneracy in the input. In this paper, we show that the current state of the art for the generation of these bases of moment invariants, despite being robust against moment tensors being identically zero, is vulnerable to a degeneracy that is common in real-world applications, namely spherical functions. We show how to overcome this vulnerability by combining two popular moment invariant approaches: one based on spherical harmonics and one based on Cartesian tensor algebra.

Yulia Pimonova, Michael G. Taylor, Alice Allen et al.

Chemists in search of structure-property relationships face great challenges due to limited high quality, concordant datasets. Machine learning (ML) has significantly advanced predictive capabilities in chemical sciences, but these modern data-driven approaches have increased the demand for data. In response to the growing demand for explainable AI (XAI) and to bridge the gap between predictive accuracy and human comprehensibility, we introduce LAMeL - a Linear Algorithm for Meta-Learning that preserves interpretability while improving the prediction accuracy across multiple properties. While most approaches treat each chemical prediction task in isolation, LAMeL leverages a meta-learning framework to identify shared model parameters across related tasks, even if those tasks do not share data, allowing it to learn a common functional manifold that serves as a more informed starting point for new unseen tasks. Our method delivers performance improvements ranging from 1.1- to 25-fold over standard ridge regression, depending on the domain of the dataset. While the degree of performance enhancement varies across tasks, LAMeL consistently outperforms or matches traditional linear methods, making it a reliable tool for chemical property prediction where both accuracy and interpretability are critical.

Daniel S. Katz, Kyle E. Niemeyer, Sandra Gesing et al.

This report records and discusses the Fourth Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4). The report includes a description of the keynote presentation of the workshop, the mission and vision statements that were drafted at the workshop and finalized shortly after it, a set of idea papers, position papers, experience papers, demos, and lightning talks, and a panel discussion. The main part of the report covers the set of working groups that formed during the meeting, and for each, discusses the participants, the objective and goal, and how the objective can be reached, along with contact information for readers who may want to join the group. Finally, we present results from a survey of the workshop attendees.